(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one

C26H22N2OS — CID 7915586

IUPAC(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one
SMILESC[C@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C26H22N2OS/c1-17(25(29)21-15-14-18-10-7-11-20(18)16-21)30-26-23-13-6-5-12-22(23)24(27-28-26)19-8-3-2-4-9-19/h2-6,8-9,12-17H,7,10-11H2,1H3/t17-/m0/s1
InChIKeyDWTNGMWDHULMEH-KRWDZBQOSA-N
MW410.54 g/mol
LogP6.15
Rot. Bonds5

About (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one

(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one (PubChem CID 7915586) has the molecular formula C26H22N2OS and a molecular weight of 410.54 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one
PubChem CID7915586
Molecular FormulaC26H22N2OS
Molecular Weight410.54 g/mol
Exact Mass410.15
IUPAC Name(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one
SMILESC[C@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C26H22N2OS/c1-17(25(29)21-15-14-18-10-7-11-20(18)16-21)30-26-23-13-6-5-12-22(23)24(27-28-26)19-8-3-2-4-9-19/h2-6,8-9,12-17H,7,10-11H2,1H3/t17-/m0/s1
InChIKeyDWTNGMWDHULMEH-KRWDZBQOSA-N
XLogP6.15
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
CID 7239456
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one
CID 41157144
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 7865199
2-[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856939
2-[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856940
(2R)-N-methyl-N-phenyl-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
CID 7580503
1-(2,3-dihydro-1H-inden-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 42986064
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 41095867
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 46639134
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4805143
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 43027234
N-(phenylcarbamoyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
CID 24571264

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one (CID 7915586) is (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one is C[C@H](Sc1nnc(-c2ccccc2)c2ccccc12)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one?
The InChIKey is DWTNGMWDHULMEH-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22N2OS/c1-17(25(29)21-15-14-18-10-7-11-20(18)16-21)30-26-23-13-6-5-12-22(23)24(27-28-26)19-8-3-2-4-9-19/h2-6,8-9,12-17H,7,10-11H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one?
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one has a molecular weight of 410.54 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one is sourced from PubChem (CID 7915586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).